N'-[5-amino-6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]-4-fluorobenzohydrazide

C16H16FN7OS — CID 19149613

IUPACN'-[5-amino-6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]-4-fluorobenzohydrazide
SMILESCc1nc(Nc2ncnc(NNC(=O)c3ccc(F)cc3)c2N)sc1C
InChIInChI=1S/C16H16FN7OS/c1-8-9(2)26-16(21-8)22-13-12(18)14(20-7-19-13)23-24-15(25)10-3-5-11(17)6-4-10/h3-7H,18H2,1-2H3,(H,24,25)(H2,19,20,21,22,23)
InChIKeyCFTPPTTUKXCOAC-UHFFFAOYSA-N
MW373.42 g/mol
LogP2.77
Rot. Bonds5

About N'-[5-amino-6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]-4-fluorobenzohydrazide

N'-[5-amino-6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]-4-fluorobenzohydrazide (PubChem CID 19149613) has the molecular formula C16H16FN7OS and a molecular weight of 373.42 g/mol. Its IUPAC name is N'-[5-amino-6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]-4-fluorobenzohydrazide.

Molecular Properties

Compound NameN'-[5-amino-6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]-4-fluorobenzohydrazide
PubChem CID19149613
Molecular FormulaC16H16FN7OS
Molecular Weight373.42 g/mol
Exact Mass373.11
IUPAC NameN'-[5-amino-6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]-4-fluorobenzohydrazide
SMILESCc1nc(Nc2ncnc(NNC(=O)c3ccc(F)cc3)c2N)sc1C
InChIInChI=1S/C16H16FN7OS/c1-8-9(2)26-16(21-8)22-13-12(18)14(20-7-19-13)23-24-15(25)10-3-5-11(17)6-4-10/h3-7H,18H2,1-2H3,(H,24,25)(H2,19,20,21,22,23)
InChIKeyCFTPPTTUKXCOAC-UHFFFAOYSA-N
XLogP2.77
TPSA117.85 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[5-amino-6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyridine-3-carbohydrazide
CID 19149623
N'-[5-amino-6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]-2-chlorobenzohydrazide
CID 19149615
N'-[5-amino-6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]-2-bromobenzohydrazide
CID 19149616
N'-[5-amino-6-(2-methylanilino)pyrimidin-4-yl]-4-fluorobenzohydrazide
CID 19147812
N'-(5-amino-6-chloropyrimidin-4-yl)-4-fluorobenzohydrazide
CID 23477568
N'-[5-amino-6-(2,4-dimethylanilino)pyrimidin-4-yl]-4-fluorobenzohydrazide
CID 19143341
N'-[5-amino-6-(tert-butylamino)pyrimidin-4-yl]-4-fluorobenzohydrazide
CID 22540325
N'-[5-amino-6-(4-chloro-2-methylanilino)pyrimidin-4-yl]-4-fluorobenzohydrazide
CID 22546471
N'-[5-amino-6-(2-ethylanilino)pyrimidin-4-yl]-4-fluorobenzohydrazide
CID 22544150
N'-[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]-4-fluorobenzohydrazide
CID 19149215
N'-[5-amino-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]-4-chlorobenzohydrazide
CID 19150084
N'-[5-amino-6-(4-methylanilino)pyrimidin-4-yl]-4-methylbenzohydrazide
CID 19148584

Frequently Asked Questions

What is the IUPAC name of N'-[5-amino-6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]-4-fluorobenzohydrazide?
The IUPAC name of N'-[5-amino-6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]-4-fluorobenzohydrazide (CID 19149613) is N'-[5-amino-6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]-4-fluorobenzohydrazide.
What is the SMILES notation for N'-[5-amino-6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]-4-fluorobenzohydrazide?
The canonical SMILES for N'-[5-amino-6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]-4-fluorobenzohydrazide is Cc1nc(Nc2ncnc(NNC(=O)c3ccc(F)cc3)c2N)sc1C.
What is the InChIKey of N'-[5-amino-6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]-4-fluorobenzohydrazide?
The InChIKey is CFTPPTTUKXCOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN7OS/c1-8-9(2)26-16(21-8)22-13-12(18)14(20-7-19-13)23-24-15(25)10-3-5-11(17)6-4-10/h3-7H,18H2,1-2H3,(H,24,25)(H2,19,20,21,22,23).
What are the key properties of N'-[5-amino-6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]-4-fluorobenzohydrazide?
N'-[5-amino-6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]-4-fluorobenzohydrazide has a molecular weight of 373.42 g/mol, XLogP of 2.77, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-amino-6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]-4-fluorobenzohydrazide is sourced from PubChem (CID 19149613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).